2,3-difluoroaniline;2,2,2-trifluoroacetic acid

C8H6F5NO2 — CID 68707258

IUPAC2,3-difluoroaniline;2,2,2-trifluoroacetic acid
SMILESNc1cccc(F)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H5F2N.C2HF3O2/c7-4-2-1-3-5(9)6(4)8;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)
InChIKeyGNTXRUZSLRAKOU-UHFFFAOYSA-N
MW243.13 g/mol
LogP2.18
Rot. Bonds

About 2,3-difluoroaniline;2,2,2-trifluoroacetic acid

2,3-difluoroaniline;2,2,2-trifluoroacetic acid (PubChem CID 68707258) has the molecular formula C8H6F5NO2 and a molecular weight of 243.13 g/mol. Its IUPAC name is 2,3-difluoroaniline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,3-difluoroaniline;2,2,2-trifluoroacetic acid
PubChem CID68707258
Molecular FormulaC8H6F5NO2
Molecular Weight243.13 g/mol
Exact Mass243.03
IUPAC Name2,3-difluoroaniline;2,2,2-trifluoroacetic acid
SMILESNc1cccc(F)c1F.O=C(O)C(F)(F)F
InChIInChI=1S/C6H5F2N.C2HF3O2/c7-4-2-1-3-5(9)6(4)8;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7)
InChIKeyGNTXRUZSLRAKOU-UHFFFAOYSA-N
XLogP2.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoroaniline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,3-difluoroaniline;2,2,2-trifluoroacetic acid (CID 68707258) is 2,3-difluoroaniline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,3-difluoroaniline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,3-difluoroaniline;2,2,2-trifluoroacetic acid is Nc1cccc(F)c1F.O=C(O)C(F)(F)F.
What is the InChIKey of 2,3-difluoroaniline;2,2,2-trifluoroacetic acid?
The InChIKey is GNTXRUZSLRAKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F2N.C2HF3O2/c7-4-2-1-3-5(9)6(4)8;3-2(4,5)1(6)7/h1-3H,9H2;(H,6,7).
What are the key properties of 2,3-difluoroaniline;2,2,2-trifluoroacetic acid?
2,3-difluoroaniline;2,2,2-trifluoroacetic acid has a molecular weight of 243.13 g/mol, XLogP of 2.18, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoroaniline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68707258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).